2-[(benzylamino)methyl]phenol hydrochloride

• ChemBase ID: 13623
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: c1ccc(c(c1)O)CNCc1ccccc1.Cl
• Canonical SMILES: Oc1ccccc1CNCc1ccccc1.Cl
• InChI: InChI=1S/C14H15NO.ClH/c16-14-9-5-4-8-13(14)11-15-10-12-6-2-1-3-7-12;/h1-9,15-16H,10-11H2;1H
• InChIKey: DJBQZBKIXNAJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzylamino)methyl]phenol hydrochloride
• IUPAC Traditional name: 2-[(benzylamino)methyl]phenol hydrochloride
• Synonyms: 2-(Benzylamino-methyl)-phenol hydrochloride; 2-[(benzylamino)methyl]phenol hydrochloride

Database IDs

• MDL Number: MFCD00663262
• PubChem SID: 160976930
• PubChem CID: 2795382

CALCULATED PROPERTIES

• Acid pKa: 8.306184
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.16430509
• LogD (pH = 7.4): 1.1022385
• Log P: 1.9289029
• Molar Refractivity: 65.8995 cm^3
• Polarizability: 25.77801 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false